CID 174429682

C12H17NOS2 — CID 174429682

IUPAC—
SMILESCCCCc1cccccccs1.N=S=O
InChIInChI=1S/C12H16S.HNOS/c1-2-3-9-12-10-7-5-4-6-8-11-13-12;1-3-2/h4-8,10-11H,2-3,9H2,1H3;1H/b6-4-,7-5-,11-8-,12-10-;
InChIKeyLJNMYARCJNDLBQ-GRJMGSFASA-N
MW255.41 g/mol
LogP4.18
Rot. Bonds3

About CID 174429682

CID 174429682 (PubChem CID 174429682) has the molecular formula C12H17NOS2 and a molecular weight of 255.41 g/mol.

Molecular Properties

Compound NameCID 174429682
PubChem CID174429682
Molecular FormulaC12H17NOS2
Molecular Weight255.41 g/mol
Exact Mass255.08
IUPAC Name—
SMILESCCCCc1cccccccs1.N=S=O
InChIInChI=1S/C12H16S.HNOS/c1-2-3-9-12-10-7-5-4-6-8-11-13-12;1-3-2/h4-8,10-11H,2-3,9H2,1H3;1H/b6-4-,7-5-,11-8-,12-10-;
InChIKeyLJNMYARCJNDLBQ-GRJMGSFASA-N
XLogP4.18
TPSA40.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.41
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 57210788
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CID 135031963
8-thiophen-2-yloctan-4-ol
CID 64516293
(5S)-5-amino-1-thiophen-2-ylnonan-4-one
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N-hexyl-4-thiophen-2-ylbutanamide
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Frequently Asked Questions

What is the IUPAC name of CID 174429682?
The IUPAC name of CID 174429682 (CID 174429682) is not available.
What is the SMILES notation for CID 174429682?
The canonical SMILES for CID 174429682 is CCCCc1cccccccs1.N=S=O.
What is the InChIKey of CID 174429682?
The InChIKey is LJNMYARCJNDLBQ-GRJMGSFASA-N. The full InChI is InChI=1S/C12H16S.HNOS/c1-2-3-9-12-10-7-5-4-6-8-11-13-12;1-3-2/h4-8,10-11H,2-3,9H2,1H3;1H/b6-4-,7-5-,11-8-,12-10-;.
What are the key properties of CID 174429682?
CID 174429682 has a molecular weight of 255.41 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174429682 is sourced from PubChem (CID 174429682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).