N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride

C10H18ClNO2S — CID 54047287

IUPACN-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride
SMILESCCCCC(C=O)(CC)SN(C)C(=O)Cl
InChIInChI=1S/C10H18ClNO2S/c1-4-6-7-10(5-2,8-13)15-12(3)9(11)14/h8H,4-7H2,1-3H3
InChIKeyLQLLOJCAVKHFSO-UHFFFAOYSA-N
MW251.78 g/mol
LogP3.46
Rot. Bonds7

About N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride

N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride (PubChem CID 54047287) has the molecular formula C10H18ClNO2S and a molecular weight of 251.78 g/mol. Its IUPAC name is N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride.

Molecular Properties

Compound NameN-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride
PubChem CID54047287
Molecular FormulaC10H18ClNO2S
Molecular Weight251.78 g/mol
Exact Mass251.07
IUPAC NameN-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride
SMILESCCCCC(C=O)(CC)SN(C)C(=O)Cl
InChIInChI=1S/C10H18ClNO2S/c1-4-6-7-10(5-2,8-13)15-12(3)9(11)14/h8H,4-7H2,1-3H3
InChIKeyLQLLOJCAVKHFSO-UHFFFAOYSA-N
XLogP3.46
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.78
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-2-[formyl(methyl)amino]hexanoic acid
CID 63950848
2,2-dibutylpropanedial
CID 15324202
2-methyl-2-sulfanylhexanal
CID 88843028
2,2-dichlorohexanoyl chloride
CID 20509297
2-amino-2-ethylhexanal
CID 89415395
2,2-diethylundecanal
CID 152675442
2-butyl-2-formamidohexanoic acid
CID 121217700
N-hexyl-N-methylcarbamoyl chloride
CID 23509235
2-chloro-2-hydroxyheptanal
CID 118105386
CID 59070082
CID 59070082
2-butyl-N-(hydroxyiminomethyl)-N-methyl-2-methylsulfanylheptanamide
CID 173435164
N,N-dibutylcarbamoyl chloride;hydrochloride
CID 141018315

Frequently Asked Questions

What is the IUPAC name of N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride?
The IUPAC name of N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride (CID 54047287) is N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride.
What is the SMILES notation for N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride?
The canonical SMILES for N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride is CCCCC(C=O)(CC)SN(C)C(=O)Cl.
What is the InChIKey of N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride?
The InChIKey is LQLLOJCAVKHFSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18ClNO2S/c1-4-6-7-10(5-2,8-13)15-12(3)9(11)14/h8H,4-7H2,1-3H3.
What are the key properties of N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride?
N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride has a molecular weight of 251.78 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-formylheptan-3-ylsulfanyl)-N-methylcarbamoyl chloride is sourced from PubChem (CID 54047287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).