heptyl carbamodithioate

C8H17NS2 — CID 3738854

IUPACheptyl carbamodithioate
SMILESCCCCCCCSC(N)=S
InChIInChI=1S/C8H17NS2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10)
InChIKeyHYHLFXILFCBPOJ-UHFFFAOYSA-N
MW191.36 g/mol
LogP2.93
Rot. Bonds6

About heptyl carbamodithioate

heptyl carbamodithioate (PubChem CID 3738854) has the molecular formula C8H17NS2 and a molecular weight of 191.36 g/mol. Its IUPAC name is heptyl carbamodithioate.

Molecular Properties

Compound Nameheptyl carbamodithioate
PubChem CID3738854
Molecular FormulaC8H17NS2
Molecular Weight191.36 g/mol
Exact Mass191.08
IUPAC Nameheptyl carbamodithioate
SMILESCCCCCCCSC(N)=S
InChIInChI=1S/C8H17NS2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10)
InChIKeyHYHLFXILFCBPOJ-UHFFFAOYSA-N
XLogP2.93
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.36
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

sodium;hydride;octyl carbamodithioate
CID 175140209
CID 159121999
CID 159121999
4-carbamothioylsulfanylbutyl carbamodithioate;copper
CID 87342350
CID 158814138
CID 158814138
methanol;propyl carbamodithioate
CID 174248667
magnesium;hydride;propyl carbamodithioate
CID 174927157
pentyl ethanedithioate
CID 157162445
docosyl 2-hydroxyethanedithioate
CID 174514377
sodium dodecylsulfanylmethanedithioic acid
CID 54607026
octyl nonanedithioate
CID 3826272
hexyl carbamimidothioate;thiourea;hydrobromide
CID 159769059
O-octyl octylsulfanylmethanethioate
CID 5142489

Frequently Asked Questions

What is the IUPAC name of heptyl carbamodithioate?
The IUPAC name of heptyl carbamodithioate (CID 3738854) is heptyl carbamodithioate.
What is the SMILES notation for heptyl carbamodithioate?
The canonical SMILES for heptyl carbamodithioate is CCCCCCCSC(N)=S.
What is the InChIKey of heptyl carbamodithioate?
The InChIKey is HYHLFXILFCBPOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NS2/c1-2-3-4-5-6-7-11-8(9)10/h2-7H2,1H3,(H2,9,10).
What are the key properties of heptyl carbamodithioate?
heptyl carbamodithioate has a molecular weight of 191.36 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for heptyl carbamodithioate is sourced from PubChem (CID 3738854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).