(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol

C14H20OS — CID 146169735

IUPAC(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol
SMILESCCC[C@@H](CO)[C@H]1SCCc2ccccc21
InChIInChI=1S/C14H20OS/c1-2-5-12(10-15)14-13-7-4-3-6-11(13)8-9-16-14/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3/t12-,14+/m0/s1
InChIKeyYVFJURJUKXQJQR-GXTWGEPZSA-N
MW236.38 g/mol
LogP3.43
Rot. Bonds4

About (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol

(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol (PubChem CID 146169735) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol.

Molecular Properties

Compound Name(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol
PubChem CID146169735
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol
SMILESCCC[C@@H](CO)[C@H]1SCCc2ccccc21
InChIInChI=1S/C14H20OS/c1-2-5-12(10-15)14-13-7-4-3-6-11(13)8-9-16-14/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3/t12-,14+/m0/s1
InChIKeyYVFJURJUKXQJQR-GXTWGEPZSA-N
XLogP3.43
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 319249
(2R)-2-benzyl-3-(1,3-dithian-2-ylidene)propan-1-ol
CID 10378267
2-butoxy-4-phenyl-3,4,5,6-tetrahydro-2H-benzo[h]thiochromene
CID 13402781
1-(1,3-Dithian-2-yl)-3-phenylpropan-1-ol
CID 14547903
(2S,3R)-2-tert-butylsulfanyl-4-methyl-1-phenylpentan-3-ol
CID 15257345
6-Benzylsulfanylhexan-1-ol
CID 11858461
3-(2-Isopropylphenyl)propan-1-ol
CID 54527023
(3R)-3-(3,5-difluorophenyl)-3-(1,1-dihydroxythian-4-yl)propan-1-ol
CID 68712112
(2R)-1-benzylsulfanyloctan-2-ol
CID 10999551
(2S)-2-[(R)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11012041
(2R)-2-[(S)-phenyl(phenylsulfanyl)methyl]hexan-1-ol
CID 11130384
(2S)-2-benzylsulfanyl-3-phenylpropan-1-ol
CID 11161240

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol?
The IUPAC name of (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol (CID 146169735) is (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol.
What is the SMILES notation for (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol?
The canonical SMILES for (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol is CCC[C@@H](CO)[C@H]1SCCc2ccccc21.
What is the InChIKey of (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol?
The InChIKey is YVFJURJUKXQJQR-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H20OS/c1-2-5-12(10-15)14-13-7-4-3-6-11(13)8-9-16-14/h3-4,6-7,12,14-15H,2,5,8-10H2,1H3/t12-,14+/m0/s1.
What are the key properties of (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol?
(2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol has a molecular weight of 236.38 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(1R)-3,4-dihydro-1H-isothiochromen-1-yl]pentan-1-ol is sourced from PubChem (CID 146169735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).