2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol

C9H19F2NS — CID 176676719

IUPAC2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol
SMILESCCCC(CS)CNC(CF)CF
InChIInChI=1S/C9H19F2NS/c1-2-3-8(7-13)6-12-9(4-10)5-11/h8-9,12-13H,2-7H2,1H3
InChIKeySNSXWOGSSKXJLA-UHFFFAOYSA-N
MW211.32 g/mol
LogP2.23
Rot. Bonds8

About 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol

2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol (PubChem CID 176676719) has the molecular formula C9H19F2NS and a molecular weight of 211.32 g/mol. Its IUPAC name is 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol.

Molecular Properties

Compound Name2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol
PubChem CID176676719
Molecular FormulaC9H19F2NS
Molecular Weight211.32 g/mol
Exact Mass211.12
IUPAC Name2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol
SMILESCCCC(CS)CNC(CF)CF
InChIInChI=1S/C9H19F2NS/c1-2-3-8(7-13)6-12-9(4-10)5-11/h8-9,12-13H,2-7H2,1H3
InChIKeySNSXWOGSSKXJLA-UHFFFAOYSA-N
XLogP2.23
TPSA12.03 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.32
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol?
The IUPAC name of 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol (CID 176676719) is 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol.
What is the SMILES notation for 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol?
The canonical SMILES for 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol is CCCC(CS)CNC(CF)CF.
What is the InChIKey of 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol?
The InChIKey is SNSXWOGSSKXJLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19F2NS/c1-2-3-8(7-13)6-12-9(4-10)5-11/h8-9,12-13H,2-7H2,1H3.
What are the key properties of 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol?
2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol has a molecular weight of 211.32 g/mol, XLogP of 2.23, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3-difluoropropan-2-ylamino)methyl]pentane-1-thiol is sourced from PubChem (CID 176676719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).