CID 174137477

C9H17BS2 — CID 174137477

IUPAC—
SMILES[B][C@@]1(CCCC(C)C)CCSS1
InChIInChI=1S/C9H17BS2/c1-8(2)4-3-5-9(10)6-7-11-12-9/h8H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyJHXIDUXLLVOIRY-SECBINFHSA-N
MW200.18 g/mol
LogP3.46
Rot. Bonds4

About CID 174137477

CID 174137477 (PubChem CID 174137477) has the molecular formula C9H17BS2 and a molecular weight of 200.18 g/mol.

Molecular Properties

Compound NameCID 174137477
PubChem CID174137477
Molecular FormulaC9H17BS2
Molecular Weight200.18 g/mol
Exact Mass200.09
IUPAC Name—
SMILES[B][C@@]1(CCCC(C)C)CCSS1
InChIInChI=1S/C9H17BS2/c1-8(2)4-3-5-9(10)6-7-11-12-9/h8H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyJHXIDUXLLVOIRY-SECBINFHSA-N
XLogP3.46
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.18
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-methoxy-1-(4-methylpentyl)cyclopentane
CID 21337503
N-methyl-1-(4-methylpentyl)-N-(2-methylpropyl)cyclopropan-1-amine
CID 170250930
1-(5-methylhexyl)cyclopropan-1-amine
CID 83905195
1-(4-methylpentyl)cyclobutane-1-carbonitrile
CID 83168144
1-(4-methylpentyl)-4-(trifluoromethyl)cyclohexan-1-amine
CID 83158414
2-(4-methylpentyl)thiolane-2-carboxylic acid
CID 83173219
[1-(4-methylpentyl)cyclopentyl]methanamine
CID 83169041
1-(4-methylpentyl)-1-(trifluoromethyl)cyclopentane
CID 146488466
N-methyl-1-[1-(4-methylpentyl)cyclobutyl]methanamine
CID 83168798
N-[[1-(4-methylpentyl)cyclopropyl]methyl]ethanamine
CID 83169408
4-fluoro-4-(4-methylpentyl)piperidine
CID 112563310
2-(2-methylpentyl)-2-(4-methylpentyl)-1,3-dithiolane
CID 131996531

Frequently Asked Questions

What is the IUPAC name of CID 174137477?
The IUPAC name of CID 174137477 (CID 174137477) is not available.
What is the SMILES notation for CID 174137477?
The canonical SMILES for CID 174137477 is [B][C@@]1(CCCC(C)C)CCSS1.
What is the InChIKey of CID 174137477?
The InChIKey is JHXIDUXLLVOIRY-SECBINFHSA-N. The full InChI is InChI=1S/C9H17BS2/c1-8(2)4-3-5-9(10)6-7-11-12-9/h8H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of CID 174137477?
CID 174137477 has a molecular weight of 200.18 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174137477 is sourced from PubChem (CID 174137477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).