3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol

C13H26OS — CID 134343375

IUPAC3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol
SMILESCC1=CC(C)CS(C)(CCCO)CC1C
InChIInChI=1S/C13H26OS/c1-11-8-12(2)13(3)10-15(4,9-11)7-5-6-14/h8,11,13-14H,5-7,9-10H2,1-4H3
InChIKeyZXFSHAFBVYRZAF-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.04
Rot. Bonds3

About 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol

3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol (PubChem CID 134343375) has the molecular formula C13H26OS and a molecular weight of 230.42 g/mol. Its IUPAC name is 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol.

Molecular Properties

Compound Name3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol
PubChem CID134343375
Molecular FormulaC13H26OS
Molecular Weight230.42 g/mol
Exact Mass230.17
IUPAC Name3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol
SMILESCC1=CC(C)CS(C)(CCCO)CC1C
InChIInChI=1S/C13H26OS/c1-11-8-12(2)13(3)10-15(4,9-11)7-5-6-14/h8,11,13-14H,5-7,9-10H2,1-4H3
InChIKeyZXFSHAFBVYRZAF-UHFFFAOYSA-N
XLogP3.04
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol?
The IUPAC name of 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol (CID 134343375) is 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol.
What is the SMILES notation for 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol?
The canonical SMILES for 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol is CC1=CC(C)CS(C)(CCCO)CC1C.
What is the InChIKey of 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol?
The InChIKey is ZXFSHAFBVYRZAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26OS/c1-11-8-12(2)13(3)10-15(4,9-11)7-5-6-14/h8,11,13-14H,5-7,9-10H2,1-4H3.
What are the key properties of 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol?
3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol has a molecular weight of 230.42 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3,4,6-tetramethyl-2,3,6,7-tetrahydrothiepin-1-yl)propan-1-ol is sourced from PubChem (CID 134343375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).