1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine

C13H23F2NS — CID 114223870

IUPAC1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine
SMILESFC1(F)CCCC(CNCC2CCCCS2)C1
InChIInChI=1S/C13H23F2NS/c14-13(15)6-3-4-11(8-13)9-16-10-12-5-1-2-7-17-12/h11-12,16H,1-10H2
InChIKeyLGATYUJVUCHOSM-UHFFFAOYSA-N
MW263.40 g/mol
LogP3.69
Rot. Bonds4

About 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine

1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine (PubChem CID 114223870) has the molecular formula C13H23F2NS and a molecular weight of 263.40 g/mol. Its IUPAC name is 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine.

Molecular Properties

Compound Name1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine
PubChem CID114223870
Molecular FormulaC13H23F2NS
Molecular Weight263.40 g/mol
Exact Mass263.15
IUPAC Name1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine
SMILESFC1(F)CCCC(CNCC2CCCCS2)C1
InChIInChI=1S/C13H23F2NS/c14-13(15)6-3-4-11(8-13)9-16-10-12-5-1-2-7-17-12/h11-12,16H,1-10H2
InChIKeyLGATYUJVUCHOSM-UHFFFAOYSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.40
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine?
The IUPAC name of 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine (CID 114223870) is 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine.
What is the SMILES notation for 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine?
The canonical SMILES for 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine is FC1(F)CCCC(CNCC2CCCCS2)C1.
What is the InChIKey of 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine?
The InChIKey is LGATYUJVUCHOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23F2NS/c14-13(15)6-3-4-11(8-13)9-16-10-12-5-1-2-7-17-12/h11-12,16H,1-10H2.
What are the key properties of 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine?
1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine has a molecular weight of 263.40 g/mol, XLogP of 3.69, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-difluorocyclohexyl)-N-(thian-2-ylmethyl)methanamine is sourced from PubChem (CID 114223870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).