2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol

C11H18OS — CID 166794759

IUPAC2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol
SMILESC=C1C=CSC(C(CC)CO)CC1
InChIInChI=1S/C11H18OS/c1-3-10(8-12)11-5-4-9(2)6-7-13-11/h6-7,10-12H,2-5,8H2,1H3
InChIKeyDMSLTKDBCXZIHY-UHFFFAOYSA-N
MW198.33 g/mol
LogP2.97
Rot. Bonds3

About 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol

2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol (PubChem CID 166794759) has the molecular formula C11H18OS and a molecular weight of 198.33 g/mol. Its IUPAC name is 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol.

Molecular Properties

Compound Name2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol
PubChem CID166794759
Molecular FormulaC11H18OS
Molecular Weight198.33 g/mol
Exact Mass198.11
IUPAC Name2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol
SMILESC=C1C=CSC(C(CC)CO)CC1
InChIInChI=1S/C11H18OS/c1-3-10(8-12)11-5-4-9(2)6-7-13-11/h6-7,10-12H,2-5,8H2,1H3
InChIKeyDMSLTKDBCXZIHY-UHFFFAOYSA-N
XLogP2.97
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.33
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol?
The IUPAC name of 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol (CID 166794759) is 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol.
What is the SMILES notation for 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol?
The canonical SMILES for 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol is C=C1C=CSC(C(CC)CO)CC1.
What is the InChIKey of 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol?
The InChIKey is DMSLTKDBCXZIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18OS/c1-3-10(8-12)11-5-4-9(2)6-7-13-11/h6-7,10-12H,2-5,8H2,1H3.
What are the key properties of 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol?
2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol has a molecular weight of 198.33 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methylidene-3,4-dihydro-2H-thiepin-2-yl)butan-1-ol is sourced from PubChem (CID 166794759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).