(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol

C18H28OS — CID 129388058

IUPAC(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
SMILESCCCCC[C@@H](CO)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-17-16(12-14)18(2,3)10-11-20-17/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyNSQKUCSPILSRPB-HNNXBMFYSA-N
MW292.49 g/mol
LogP5.12
Rot. Bonds6

About (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol

(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol (PubChem CID 129388058) has the molecular formula C18H28OS and a molecular weight of 292.49 g/mol. Its IUPAC name is (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol.

Molecular Properties

Compound Name(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
PubChem CID129388058
Molecular FormulaC18H28OS
Molecular Weight292.49 g/mol
Exact Mass292.19
IUPAC Name(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol
SMILESCCCCC[C@@H](CO)c1ccc2c(c1)C(C)(C)CCS2
InChIInChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-17-16(12-14)18(2,3)10-11-20-17/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3/t15-/m0/s1
InChIKeyNSQKUCSPILSRPB-HNNXBMFYSA-N
XLogP5.12
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.49
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(4,4-dimethyl-2,3-dihydrothiochromen-7-yl)hexan-1-one
CID 22640688
2-(4-chlorophenyl)undecan-1-ol
CID 79437648
ethyl 2-[4-[2-(4,4-dimethyl-7-pentyl-2,3-dihydrothiochromen-6-yl)ethynyl]phenyl]pentanoate
CID 21272778
2-(3-methylphenyl)undecan-1-ol
CID 79417930
1,1,4,4-tetramethyl-6-oct-1-yn-3-yl-2,3-dihydronaphthalene
CID 18177948
2-(3,4-dihydro-2H-thiochromen-6-yl)butan-1-ol
CID 116964166
1-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)pentan-1-amine
CID 116525818
1-(5,5-dimethyl-8-octyl-3,4-dihydro-2H-1-benzothiepin-7-yl)ethanol
CID 139626404
(2R)-2-(6-chloro-3-pyridinyl)octan-1-ol
CID 124567268
2-(6-chloro-3-pyridinyl)octan-1-ol
CID 59729434
6-[(4E)-2,6-dimethylhepta-4,6-dien-2-yl]-4,4-dimethyl-2,3-dihydrothiochromene
CID 89309580
methyl 4-[2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)-2-hydroxyethoxy]-2-hydroxybenzoate
CID 19029756

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol?
The IUPAC name of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol (CID 129388058) is (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol.
What is the SMILES notation for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol?
The canonical SMILES for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol is CCCCC[C@@H](CO)c1ccc2c(c1)C(C)(C)CCS2.
What is the InChIKey of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol?
The InChIKey is NSQKUCSPILSRPB-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28OS/c1-4-5-6-7-15(13-19)14-8-9-17-16(12-14)18(2,3)10-11-20-17/h8-9,12,15,19H,4-7,10-11,13H2,1-3H3/t15-/m0/s1.
What are the key properties of (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol?
(2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol has a molecular weight of 292.49 g/mol, XLogP of 5.12, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4,4-dimethyl-2,3-dihydrothiochromen-6-yl)heptan-1-ol is sourced from PubChem (CID 129388058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).