(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]

C19H20N2O4S — CID 59111749

IUPAC(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(CSO)[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2
InChIInChI=1S/C19H20N2O4S/c1-18(2)15-5-3-4-6-16(15)20(12-26-24)19(18)10-9-13-11-14(21(22)23)7-8-17(13)25-19/h3-6,9-11,24H,7-8,12H2,1-2H3/t19-/m1/s1
InChIKeyTZIGGNXFVXYMNC-LJQANCHMSA-N
MW372.45 g/mol
LogP4.44
Rot. Bonds3

About (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]

(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole] (PubChem CID 59111749) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole].

Molecular Properties

Compound Name(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]
PubChem CID59111749
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]
SMILESCC1(C)c2ccccc2N(CSO)[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2
InChIInChI=1S/C19H20N2O4S/c1-18(2)15-5-3-4-6-16(15)20(12-26-24)19(18)10-9-13-11-14(21(22)23)7-8-17(13)25-19/h3-6,9-11,24H,7-8,12H2,1-2H3/t19-/m1/s1
InChIKeyTZIGGNXFVXYMNC-LJQANCHMSA-N
XLogP4.44
TPSA75.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]ethanesulfonate;3-[3,3-dimethyl-2-[2-(3-nitro-6-oxocyclohexa-2,4-dien-1-ylidene)ethylidene]indol-1-yl]propanoate;2-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]ethanesulfonate;3-[(2R)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]-1'-yl]propanoate
CID 159748108
CID 159037812
CID 159037812
1'-[[3,5-bis[(3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-8-methylsulfanyl-6-nitrospiro[chromene-2,2'-indole]
CID 89044565
3',3'-dimethyl-6-nitro-1'-prop-2-ynylspiro[chromene-2,2'-indole]
CID 102433038
ethyl 2-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)acetate
CID 58298819
1,3,3-trimethyl-5'-nitrospiro[indole-2,2'-pyran]
CID 58596619
[1'-[[4-[(8-ethyl-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)methyl]phenyl]methyl]-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-8-yl]methanol
CID 59476923
6-methoxy-3',3'-dimethyl-8-nitro-1'-octadecylspiro[chromene-2,2'-indole]
CID 11734641
2-[carboxymethyl-[2-[8-(iodomethyl)-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl]ethyl]amino]acetic acid
CID 44539982
1'-(3-iodopropyl)-8-methoxy-3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 46209963
ethyl 5-(3',3'-dimethyl-6-nitrospiro[chromene-2,2'-indole]-1'-yl)pentanoate
CID 12039340
8-(iodomethyl)-1',3',3'-trimethyl-6-nitrospiro[chromene-2,2'-indole]
CID 11259752

Frequently Asked Questions

What is the IUPAC name of (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]?
The IUPAC name of (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole] (CID 59111749) is (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole].
What is the SMILES notation for (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]?
The canonical SMILES for (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole] is CC1(C)c2ccccc2N(CSO)[C@@]12C=CC1=C(CCC([N+](=O)[O-])=C1)O2.
What is the InChIKey of (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]?
The InChIKey is TZIGGNXFVXYMNC-LJQANCHMSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-18(2)15-5-3-4-6-16(15)20(12-26-24)19(18)10-9-13-11-14(21(22)23)7-8-17(13)25-19/h3-6,9-11,24H,7-8,12H2,1-2H3/t19-/m1/s1.
What are the key properties of (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole]?
(2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole] has a molecular weight of 372.45 g/mol, XLogP of 4.44, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1'-(hydroxysulfanylmethyl)-3',3'-dimethyl-6-nitrospiro[7,8-dihydrochromene-2,2'-indole] is sourced from PubChem (CID 59111749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).