(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

C12H16OS — CID 82888344

IUPAC(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@H](O)c2ccccc2C(C)S1
InChIInChI=1S/C12H16OS/c1-8-7-12(13)11-6-4-3-5-10(11)9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8?,9?,12-/m0/s1
InChIKeyWBFMIIZHGRFRFO-KWPJZBAWSA-N
MW208.33 g/mol
LogP3.31
Rot. Bonds

About (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol

(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (PubChem CID 82888344) has the molecular formula C12H16OS and a molecular weight of 208.33 g/mol. Its IUPAC name is (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.

Molecular Properties

Compound Name(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
PubChem CID82888344
Molecular FormulaC12H16OS
Molecular Weight208.33 g/mol
Exact Mass208.09
IUPAC Name(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol
SMILESCC1C[C@H](O)c2ccccc2C(C)S1
InChIInChI=1S/C12H16OS/c1-8-7-12(13)11-6-4-3-5-10(11)9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8?,9?,12-/m0/s1
InChIKeyWBFMIIZHGRFRFO-KWPJZBAWSA-N
XLogP3.31
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.33
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 640582
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CID 62943533
1,2,3,4-tetrahydronaphthalene-1,4-diol
CID 14440163
3-methyl-1,2,3,4-tetrahydronaphthalen-1-ol
CID 582249
(1R,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-ol
CID 91647488
(1S,3S)-3-propan-2-yl-2,3-dihydro-1H-inden-1-ol
CID 12927411
(1S,3R)-3-amino-2,3-dihydro-1H-inden-1-ol
CID 12013036
(1R)-1-methyl-1,2,3,4-tetrahydroisoquinolin-4-ol
CID 168966556
(3S)-1,3-dimethyl-2,3-dihydro-1H-indene
CID 143951833
(6R)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ol
CID 169444104
(4R,6S)-6-methyl-5,6-dihydro-4H-thieno[2,3-b]thiopyran-4-ol
CID 10465057
1,2,3,4-tetrahydroquinoline-2,4-diol
CID 155578583

Frequently Asked Questions

What is the IUPAC name of (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The IUPAC name of (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol (CID 82888344) is (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol.
What is the SMILES notation for (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The canonical SMILES for (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is CC1C[C@H](O)c2ccccc2C(C)S1.
What is the InChIKey of (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
The InChIKey is WBFMIIZHGRFRFO-KWPJZBAWSA-N. The full InChI is InChI=1S/C12H16OS/c1-8-7-12(13)11-6-4-3-5-10(11)9(2)14-8/h3-6,8-9,12-13H,7H2,1-2H3/t8?,9?,12-/m0/s1.
What are the key properties of (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol?
(5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol has a molecular weight of 208.33 g/mol, XLogP of 3.31, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1,3-dimethyl-1,3,4,5-tetrahydro-2-benzothiepin-5-ol is sourced from PubChem (CID 82888344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).