(3R)-3-(isothiocyanatomethyl)heptane

C9H17NS — CID 7131100

IUPAC(3R)-3-(isothiocyanatomethyl)heptane
SMILESCCCC[C@@H](CC)CN=C=S
InChIInChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyZYEYDQLSVHQXDC-SECBINFHSA-N
MW171.31 g/mol
LogP3.31
Rot. Bonds6

About (3R)-3-(isothiocyanatomethyl)heptane

(3R)-3-(isothiocyanatomethyl)heptane (PubChem CID 7131100) has the molecular formula C9H17NS and a molecular weight of 171.31 g/mol. Its IUPAC name is (3R)-3-(isothiocyanatomethyl)heptane.

Molecular Properties

Compound Name(3R)-3-(isothiocyanatomethyl)heptane
PubChem CID7131100
Molecular FormulaC9H17NS
Molecular Weight171.31 g/mol
Exact Mass171.11
IUPAC Name(3R)-3-(isothiocyanatomethyl)heptane
SMILESCCCC[C@@H](CC)CN=C=S
InChIInChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3/t9-/m1/s1
InChIKeyZYEYDQLSVHQXDC-SECBINFHSA-N
XLogP3.31
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.31
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1,2-diisothiocyanatohexane
CID 154401997
CID 87991691
CID 87991691
2-ethylhexane-1-thiol;molybdenum
CID 88652691
2-bromo-1-isothiocyanatopentane
CID 175174970
7-ethyl-1-isocyanato-11-(isocyanatomethyl)tridecane
CID 150454558
5-ethylnonane;5-propylnonane
CID 157441807
1-isocyanato-2-(isocyanatomethyl)heptane
CID 159176194
4-(isocyanatomethyl)octane;isocyanic acid
CID 172743047
1-isothiocyanatopentane;λ2-stannane
CID 173286662
(5S)-3,5-diethylnonane;methane
CID 159387669
(2S)-2-ethylhexan-1-amine
CID 6999997
1-isothiocyanatotetracosane
CID 175827875

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(isothiocyanatomethyl)heptane?
The IUPAC name of (3R)-3-(isothiocyanatomethyl)heptane (CID 7131100) is (3R)-3-(isothiocyanatomethyl)heptane.
What is the SMILES notation for (3R)-3-(isothiocyanatomethyl)heptane?
The canonical SMILES for (3R)-3-(isothiocyanatomethyl)heptane is CCCC[C@@H](CC)CN=C=S.
What is the InChIKey of (3R)-3-(isothiocyanatomethyl)heptane?
The InChIKey is ZYEYDQLSVHQXDC-SECBINFHSA-N. The full InChI is InChI=1S/C9H17NS/c1-3-5-6-9(4-2)7-10-8-11/h9H,3-7H2,1-2H3/t9-/m1/s1.
What are the key properties of (3R)-3-(isothiocyanatomethyl)heptane?
(3R)-3-(isothiocyanatomethyl)heptane has a molecular weight of 171.31 g/mol, XLogP of 3.31, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(isothiocyanatomethyl)heptane is sourced from PubChem (CID 7131100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).