(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol

C20H24FNO3S — CID 70952026

IUPAC(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO3S/c1-2-3-5-16(13-23)14-26-20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3
InChIKeyGCHVJLQYOGTIEX-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.22
Rot. Bonds10

About (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (PubChem CID 70952026) has the molecular formula C20H24FNO3S and a molecular weight of 377.48 g/mol. Its IUPAC name is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.

Molecular Properties

Compound Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
PubChem CID70952026
Molecular FormulaC20H24FNO3S
Molecular Weight377.48 g/mol
Exact Mass377.15
IUPAC Name(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
SMILESCCCCC(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H24FNO3S/c1-2-3-5-16(13-23)14-26-20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3
InChIKeyGCHVJLQYOGTIEX-UHFFFAOYSA-N
XLogP5.22
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanal
CID 143885286
2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfinylmethyl]hexanamide
CID 134186964
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexanal;(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfonylmethyl]hexan-1-ol
CID 159128934
4-fluoro-1-[(2S)-2-methyl-2-(nitrosomethyl)hexyl]sulfonyl-2-[(3-nitrophenyl)methyl]benzene
CID 134186984
CID 143885274
CID 143885274
(2R)-2-ethyl-2-[[4-fluoro-2-[(3-nitrosophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol
CID 88893746
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
1-[3-(4-fluorophenyl)sulfanylpropyl]-2-methyl-3-[(3-nitrophenyl)methyl]guanidine
CID 111311266
N-ethyl-N'-[5-fluoro-2-methyl-3-[(3-nitrophenyl)methyl]phenyl]-N-methylmethanimidamide
CID 154647707
1-fluoro-2-[(4-fluorophenyl)methyl]-5-methoxy-4-(3-nitrophenyl)benzene
CID 68790258
(2S)-2-amino-N-[(3-nitrophenyl)methyl]hexanamide
CID 94460302
(2S)-3-[(1R)-1-(3-nitrophenyl)ethyl]sulfanylpropane-1,2-diol
CID 97221127

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The IUPAC name of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol (CID 70952026) is (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol.
What is the SMILES notation for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The canonical SMILES for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is CCCCC(CO)CSc1ccc(F)cc1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
The InChIKey is GCHVJLQYOGTIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FNO3S/c1-2-3-5-16(13-23)14-26-20-9-8-18(21)12-17(20)10-15-6-4-7-19(11-15)22(24)25/h4,6-9,11-12,16,23H,2-3,5,10,13-14H2,1H3.
What are the key properties of (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol?
(2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol has a molecular weight of 377.48 g/mol, XLogP of 5.22, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-fluoro-2-[(3-nitrophenyl)methyl]phenyl]sulfanylmethyl]hexan-1-ol is sourced from PubChem (CID 70952026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).