(4R)-2,3,4,7-tetrahydrothiepin-4-ol

C6H10OS — CID 15892961

IUPAC(4R)-2,3,4,7-tetrahydrothiepin-4-ol
SMILESO[C@H]1C=CCSCC1
InChIInChI=1S/C6H10OS/c7-6-2-1-4-8-5-3-6/h1-2,6-7H,3-5H2/t6-/m0/s1
InChIKeyAUYLEQMICIHOIJ-LURJTMIESA-N
MW130.21 g/mol
LogP1.04
Rot. Bonds

About (4R)-2,3,4,7-tetrahydrothiepin-4-ol

(4R)-2,3,4,7-tetrahydrothiepin-4-ol (PubChem CID 15892961) has the molecular formula C6H10OS and a molecular weight of 130.21 g/mol. Its IUPAC name is (4R)-2,3,4,7-tetrahydrothiepin-4-ol.

Molecular Properties

Compound Name(4R)-2,3,4,7-tetrahydrothiepin-4-ol
PubChem CID15892961
Molecular FormulaC6H10OS
Molecular Weight130.21 g/mol
Exact Mass130.05
IUPAC Name(4R)-2,3,4,7-tetrahydrothiepin-4-ol
SMILESO[C@H]1C=CCSCC1
InChIInChI=1S/C6H10OS/c7-6-2-1-4-8-5-3-6/h1-2,6-7H,3-5H2/t6-/m0/s1
InChIKeyAUYLEQMICIHOIJ-LURJTMIESA-N
XLogP1.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500130.21
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3,6-Dihydro-2H-thiopyran-3-ol
CID 117273071
(5E)-3-(isopropylsulfanyl)-1,5-heptadien-4-ol
CID 13263785
(1E,5E)-1-propan-2-ylsulfanylhepta-1,5-dien-4-ol
CID 13263786
(E,4S)-7-propylsulfanylhept-2-en-4-ol
CID 59752083
(1S)-1-(2,3-dihydrothiophen-5-yl)ethanol
CID 89139064
2-methyl-3,6-dihydro-2H-thiopyran-6-ol
CID 89410051
(4S)-7-propylsulfanylhept-2-en-4-ol
CID 91329442
[(2R)-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]methanol
CID 117903797
[(2S)-5-(hydroxymethyl)-2,3-dihydrothiophen-2-yl]methanol
CID 117903851
[5-(Hydroxymethyl)-2,3-dihydrothiophen-2-yl]methanol
CID 117903934
(1R)-1-(2,5-dihydrothiophen-3-yl)ethanol
CID 141892179
(Z)-3-(methylsulfanylmethyl)pent-3-en-2-ol
CID 141892180

Frequently Asked Questions

What is the IUPAC name of (4R)-2,3,4,7-tetrahydrothiepin-4-ol?
The IUPAC name of (4R)-2,3,4,7-tetrahydrothiepin-4-ol (CID 15892961) is (4R)-2,3,4,7-tetrahydrothiepin-4-ol.
What is the SMILES notation for (4R)-2,3,4,7-tetrahydrothiepin-4-ol?
The canonical SMILES for (4R)-2,3,4,7-tetrahydrothiepin-4-ol is O[C@H]1C=CCSCC1.
What is the InChIKey of (4R)-2,3,4,7-tetrahydrothiepin-4-ol?
The InChIKey is AUYLEQMICIHOIJ-LURJTMIESA-N. The full InChI is InChI=1S/C6H10OS/c7-6-2-1-4-8-5-3-6/h1-2,6-7H,3-5H2/t6-/m0/s1.
What are the key properties of (4R)-2,3,4,7-tetrahydrothiepin-4-ol?
(4R)-2,3,4,7-tetrahydrothiepin-4-ol has a molecular weight of 130.21 g/mol, XLogP of 1.04, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,3,4,7-tetrahydrothiepin-4-ol is sourced from PubChem (CID 15892961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).