(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate

C12H21F2NO2S4 — CID 87843753

IUPAC(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate
SMILESCSSN(SSC)C(=O)OCCCCCCC(C)=C(F)F
InChIInChI=1S/C12H21F2NO2S4/c1-10(11(13)14)8-6-4-5-7-9-17-12(16)15(20-18-2)21-19-3/h4-9H2,1-3H3
InChIKeyWPFLCSMGIIMRLB-UHFFFAOYSA-N
MW377.57 g/mol
LogP6.40
Rot. Bonds11

About (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate

(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate (PubChem CID 87843753) has the molecular formula C12H21F2NO2S4 and a molecular weight of 377.57 g/mol. Its IUPAC name is (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate.

Molecular Properties

Compound Name(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate
PubChem CID87843753
Molecular FormulaC12H21F2NO2S4
Molecular Weight377.57 g/mol
Exact Mass377.04
IUPAC Name(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate
SMILESCSSN(SSC)C(=O)OCCCCCCC(C)=C(F)F
InChIInChI=1S/C12H21F2NO2S4/c1-10(11(13)14)8-6-4-5-7-9-17-12(16)15(20-18-2)21-19-3/h4-9H2,1-3H3
InChIKeyWPFLCSMGIIMRLB-UHFFFAOYSA-N
XLogP6.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.57
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(6,6-difluoro-5-methylhex-5-enyl) oxolane-3-carboxylate
CID 23020187
(6,6-difluoro-5-methylhex-5-enyl) 1-methylimidazole-4-carboxylate
CID 69180848
11-acetyloxyundecyl acetate
CID 87784419
(6,6-difluoro-5-methylhex-5-enyl) 4-methyl-2-propan-2-yl-1,3-thiazole-5-carboxylate
CID 23020148
6-acetyloxyhexyl 2,2-difluoro-2-fluorosulfanylacetate
CID 142342576
(6,6-difluoro-5-methylhex-5-enyl) 1,2-benzothiazole-3-carboxylate
CID 69180259
13-acetyloxytridecanoic acid
CID 10084643
22-acetyloxydocosanoic acid
CID 91481566
undecyl 3,3-difluoro-2-methylprop-2-enoate
CID 175057000
heptyl N,N-dimethylcarbamate
CID 91542338
dotriacontyl N,N-dimethylcarbamate
CID 175802283
(10-bromo-10-oxodecyl) acetate
CID 141175497

Frequently Asked Questions

What is the IUPAC name of (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate?
The IUPAC name of (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate (CID 87843753) is (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate.
What is the SMILES notation for (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate?
The canonical SMILES for (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate is CSSN(SSC)C(=O)OCCCCCCC(C)=C(F)F.
What is the InChIKey of (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate?
The InChIKey is WPFLCSMGIIMRLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21F2NO2S4/c1-10(11(13)14)8-6-4-5-7-9-17-12(16)15(20-18-2)21-19-3/h4-9H2,1-3H3.
What are the key properties of (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate?
(8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate has a molecular weight of 377.57 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (8,8-difluoro-7-methyloct-7-enyl) N,N-bis(methyldisulfanyl)carbamate is sourced from PubChem (CID 87843753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).